6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

C22H20FN5O2 — CID 139388249

IUPAC6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CNC[C@H](F)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
InChIInChI=1S/C22H20FN5O2/c1-13-5-21(26-9-16(13)6-24)28-11-15(8-27-28)7-25-10-20(23)17-3-4-18-19(14(17)2)12-30-22(18)29/h3-5,8-9,11,20,25H,7,10,12H2,1-2H3/t20-/m0/s1
InChIKeyGHWFKDLRKNQTAL-FQEVSTJZSA-N
MW405.43 g/mol
LogP3.23
Rot. Bonds6

About 6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile

6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (PubChem CID 139388249) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
PubChem CID139388249
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile
SMILESCc1cc(-n2cc(CNC[C@H](F)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N
InChIInChI=1S/C22H20FN5O2/c1-13-5-21(26-9-16(13)6-24)28-11-15(8-27-28)7-25-10-20(23)17-3-4-18-19(14(17)2)12-30-22(18)29/h3-5,8-9,11,20,25H,7,10,12H2,1-2H3/t20-/m0/s1
InChIKeyGHWFKDLRKNQTAL-FQEVSTJZSA-N
XLogP3.23
TPSA92.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile with MolForge

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Related Compounds

US10501449, Example 83-I
CID 137351107
US10723723, Example 35
CID 134523724
4-methyl-5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 57331668
5-[2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087454
4-methyl-5-[2-[4-[2-[4-methyl-6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-3H-2-benzofuran-1-one
CID 69087469
4-methyl-5-[1-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]propan-2-yl]-3H-2-benzofuran-1-one
CID 69087541
5-[1-fluoro-2-[4-[2-[6-(tetrazol-1-yl)-3-pyridinyl]acetyl]piperazin-1-yl]ethyl]-4-methyl-3H-2-benzofuran-1-one
CID 69087545
5-[2-(1-{[6-(1H-tetrazol-1-yl)pyridin-3-yl]acetyl}piperidin-4-yl)ethyl]-2-benzofuran-1(3H)-one
CID 71516677
US10501449, Example 1-I
CID 137350993
US10501449, Example 110-I
CID 137351134
US10501449, Example 244-II
CID 137351184
US10501449, Example 2-I
CID 137351580

Frequently Asked Questions

What is the IUPAC name of 6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The IUPAC name of 6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile (CID 139388249) is 6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile.
What is the SMILES notation for 6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The canonical SMILES for 6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is Cc1cc(-n2cc(CNC[C@H](F)c3ccc4c(c3C)COC4=O)cn2)ncc1C#N.
What is the InChIKey of 6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
The InChIKey is GHWFKDLRKNQTAL-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-13-5-21(26-9-16(13)6-24)28-11-15(8-27-28)7-25-10-20(23)17-3-4-18-19(14(17)2)12-30-22(18)29/h3-5,8-9,11,20,25H,7,10,12H2,1-2H3/t20-/m0/s1.
What are the key properties of 6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile?
6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile has a molecular weight of 405.43 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[[(2R)-2-fluoro-2-(4-methyl-1-oxo-3H-2-benzofuran-5-yl)ethyl]amino]methyl]pyrazol-1-yl]-4-methylpyridine-3-carbonitrile is sourced from PubChem (CID 139388249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).